3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid

C12H17N5O3 — CID 104743816

IUPAC3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid
SMILESCN1CCN(NC(=O)Nc2cccnc2C(=O)O)CC1
InChIInChI=1S/C12H17N5O3/c1-16-5-7-17(8-6-16)15-12(20)14-9-3-2-4-13-10(9)11(18)19/h2-4H,5-8H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyNVGPBEGVJWBEJR-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.06
Rot. Bonds3

About 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid

3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid (PubChem CID 104743816) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid
PubChem CID104743816
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid
SMILESCN1CCN(NC(=O)Nc2cccnc2C(=O)O)CC1
InChIInChI=1S/C12H17N5O3/c1-16-5-7-17(8-6-16)15-12(20)14-9-3-2-4-13-10(9)11(18)19/h2-4H,5-8H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyNVGPBEGVJWBEJR-UHFFFAOYSA-N
XLogP0.06
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylpiperazine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447866
3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743192
1-(2-methoxy-3-pyridinyl)-3-pyrrolidin-1-ylurea
CID 100763708
methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate
CID 971531
3-(2,3-dimethylbutanoylamino)pyridine-2-carboxylic acid
CID 104740180
3-(thiophen-3-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447923
3-(1,3-thiazol-2-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447865
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106020866
3-(3-pyrrolidin-1-ylpropylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743602
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
3-(methylamino)pyridine-2-carboxylic acid
CID 19779285
3-(dimethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104740545

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid (CID 104743816) is 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid is CN1CCN(NC(=O)Nc2cccnc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid?
The InChIKey is NVGPBEGVJWBEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-16-5-7-17(8-6-16)15-12(20)14-9-3-2-4-13-10(9)11(18)19/h2-4H,5-8H2,1H3,(H,18,19)(H2,14,15,20).
What are the key properties of 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid?
3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 104743816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).